EPR: A-tensor

Documentation on the relativistic calculation of Electron Paramagnetic Resonance (EPR) hyperfine coupling constants (HFCC), also known as A-tensor.

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References

Malkin, E., Repisky, M., Komorovsky, S., Mach, P., Malkina, O. L., Malkin, V. G.
Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure
J. Chem. Phys. 134, 044111 (2011).

Gohr, S., Hrobarik, P., Repisky, M., Komorovsky, S., Ruud, K., Kaupp, M.,
Four-Component Relativistic Density Functional Theory Calculations of EPR g - And Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects
J. Chem. Phys. A 119, 12892-12905 (2015).

Remigio, R.D., Repisky, M., Komorovsky, S., Hrobarik, P., Frediani, L., Ruud, K.,
Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
Mol. Phys. 115, 214-227 (2017).

Program Reference

ReSpect 5.0.1 (2018), relativistic spectroscopy DFT program of authors
M. Repisky, S. Komorovsky, V. G. Malkin, O. L. Malkina, M. Kaupp, K. Ruud, with contributions from R. Bast, R. Di Remigio, U. Ekstrom, M. Kadek, S. Knecht, L. Konecny, E. Malkin, I. Malkin Ondik (see www.respectprogram.org)

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Hylleraas Centre, Dept. of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu